2-(4-aminothian-4-yl)acetic acid

C7H13NO2S — CID 22758088

IUPAC2-(4-aminothian-4-yl)acetic acid
SMILESNC1(CC(=O)O)CCSCC1
InChIInChI=1S/C7H13NO2S/c8-7(5-6(9)10)1-3-11-4-2-7/h1-5,8H2,(H,9,10)
InChIKeyAGEPUGUICFKKBP-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.69
Rot. Bonds2

About 2-(4-aminothian-4-yl)acetic acid

2-(4-aminothian-4-yl)acetic acid (PubChem CID 22758088) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-(4-aminothian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-aminothian-4-yl)acetic acid
PubChem CID22758088
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-(4-aminothian-4-yl)acetic acid
SMILESNC1(CC(=O)O)CCSCC1
InChIInChI=1S/C7H13NO2S/c8-7(5-6(9)10)1-3-11-4-2-7/h1-5,8H2,(H,9,10)
InChIKeyAGEPUGUICFKKBP-UHFFFAOYSA-N
XLogP0.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminothian-4-yl)acetic acid?
The IUPAC name of 2-(4-aminothian-4-yl)acetic acid (CID 22758088) is 2-(4-aminothian-4-yl)acetic acid.
What is the SMILES notation for 2-(4-aminothian-4-yl)acetic acid?
The canonical SMILES for 2-(4-aminothian-4-yl)acetic acid is NC1(CC(=O)O)CCSCC1.
What is the InChIKey of 2-(4-aminothian-4-yl)acetic acid?
The InChIKey is AGEPUGUICFKKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c8-7(5-6(9)10)1-3-11-4-2-7/h1-5,8H2,(H,9,10).
What are the key properties of 2-(4-aminothian-4-yl)acetic acid?
2-(4-aminothian-4-yl)acetic acid has a molecular weight of 175.25 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminothian-4-yl)acetic acid is sourced from PubChem (CID 22758088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).